2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide

C23H30Cl2N2O3S — CID 143812145

IUPAC2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide
SMILESCC12C[C@H]3C[C@@H](C1)CC(NC(=O)CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)(C3)C2
InChIInChI=1S/C23H30Cl2N2O3S/c1-22-10-15-7-16(11-22)13-23(12-15,14-22)26-21(28)9-18-3-2-6-27(18)31(29,30)20-5-4-17(24)8-19(20)25/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,26,28)/t15-,16+,18?,22?,23?
InChIKeyBVXZLAJMVUHBGT-SSVWWMEDSA-N
MW485.48 g/mol
LogP5.01
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide

2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide (PubChem CID 143812145) has the molecular formula C23H30Cl2N2O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide
PubChem CID143812145
Molecular FormulaC23H30Cl2N2O3S
Molecular Weight485.48 g/mol
Exact Mass484.14
IUPAC Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide
SMILESCC12C[C@H]3C[C@@H](C1)CC(NC(=O)CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)(C3)C2
InChIInChI=1S/C23H30Cl2N2O3S/c1-22-10-15-7-16(11-22)13-23(12-15,14-22)26-21(28)9-18-3-2-6-27(18)31(29,30)20-5-4-17(24)8-19(20)25/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,26,28)/t15-,16+,18?,22?,23?
InChIKeyBVXZLAJMVUHBGT-SSVWWMEDSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]acetamide
CID 42635220
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
(1R,5R,7R)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxamide
CID 70267962
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
(2S)-N-(1-adamantyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 7405439
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide
CID 70268711
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide (CID 143812145) is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide is CC12C[C@H]3C[C@@H](C1)CC(NC(=O)CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)(C3)C2.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide?
The InChIKey is BVXZLAJMVUHBGT-SSVWWMEDSA-N. The full InChI is InChI=1S/C23H30Cl2N2O3S/c1-22-10-15-7-16(11-22)13-23(12-15,14-22)26-21(28)9-18-3-2-6-27(18)31(29,30)20-5-4-17(24)8-19(20)25/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,26,28)/t15-,16+,18?,22?,23?.
What are the key properties of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide?
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide has a molecular weight of 485.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-[(5S,7R)-3-methyl-1-adamantyl]acetamide is sourced from PubChem (CID 143812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).